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MMsINC code: MMs02846078

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

Oc1c(cc(cc1C)C(=O)C(CC)c1ccccc1)C(O)=O

InChI:

InChI=1/C18H18O4/c1-3-14(12-7-5-4-6-8-12)17(20)13-9-11(2)16(19)15(10-13)18(21)22/h4-10,14,19H,3H2,1-2H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0263 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.00407	SlogP: 3.77532	Reactive groups: 0

Topological Properties
Globularity: 0.110021	Sterimol/B1: 2.46722	Sterimol/B2: 3.33078	Sterimol/B3: 5.72738
Sterimol/B4: 7.12841	Sterimol/L: 14.4636

Surface and Volume Properties
Accessible surface: 534.526	Positive charged surface: 322.568	Negative charged surface: 211.958	Volume: 290.375
Hydrophobic surface: 367.217	Hydrophilic surface: 167.309

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02846079
PUBCHEM-ZINC02005751